Molecule Type | heteromolecule |
Residue Name (RNME) | CK8F |
Formula | C80H162O41 |
IUPAC InChI Key | XHJZAMRUUXLTNN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C80H162O41/c81-1-3-83-5-7-85-9-11-87-13-15-89-17-19-91-21-23-93-25-27-95-29-31-97-33-35-99-37-39-101-41-43-103-45-47-105-49-51-107-53-55-109-57-59-111-61-63-113-65-67-115-69-71-117-73-75-119-77-79-121-80-78-120-76-74-118-72-70-116-68-66-114-64-62-112-60-58-110-56-54-108-52-50-106-48-46-104-44-42-102-40-38-100-36-34-98-32-30-96-28-26-94-24-22-92-20-18-90-16-14-88-12-10-86-8-6-84-4-2-82/h81-82H,1-80H2 |
IUPAC Name | 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO |
Number of atoms | 283 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 264079 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 2:44:29 (hh:mm:ss) |
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